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DOE OSTI2022

Simulated Detector Performance at the Muon Collider

In this paper we report on the current status of studies on the expected performance for a detector designed to operate in a muon collider environment. Beam-induced backgrounds (BIB) represent the main challenge in the design of the detector and the event reconstruction algorithms. The current detector design aims to show that satisfactory performance can be achieved, while further optimizations are expected to significantly improve the overall performance. We present the characterization of the expected beam-induced background, describe the detector design and software used for detailed event simulations taking into account BIB effects. The expected performance of charged-particle reconstruction, jets, electrons, photons and muons is discussed, including an initial study on heavy-flavor jet tagging. A simple method to measure the delivered luminosity is also described. Overall, the proposed design and reconstruction algorithms can successfully reconstruct the high transverse-momentum objects needed to carry out a broad physics program.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2012

Modeling of GE Appliances in GridLAB-D: Peak Demand Reduction

The widespread adoption of demand response enabled appliances and thermostats can result in significant reduction to peak electrical demand and provide potential grid stabilization benefits. GE has developed a line of appliances that will have the capability of offering several levels of demand reduction actions based on information from the utility grid, often in the form of price. However due to a number of factors, including the number of demand response enabled appliances available at any given time, the reduction of diversity factor due to the synchronizing control signal, and the percentage of consumers who may override the utility signal, it can be difficult to predict the aggregate response of a large number of residences. The effects of these behaviors can be modeled and simulated in open-source software, GridLAB-D, including evaluation of appliance controls, improvement to current algorithms, and development of aggregate control methodologies. This report is the first in a series of three reports describing the potential of GE's demand response enabled appliances to provide benefits to the utility grid. The first report will describe the modeling methodology used to represent the GE appliances in the GridLAB-D simulation environment and the estimated potential for peak demand reduction at various deployment levels. The second and third reports will explore the potential of aggregated group actions to positively impact grid stability, including frequency and voltage regulation and spinning reserves, and the impacts on distribution feeder voltage regulation, including mitigation of fluctuations caused by high penetration of photovoltaic distributed generation and the effects on volt-var control schemes.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2015

Status on the Development of a Modeling and Simulation Framework for the Economic Assessment of Nuclear Hybrid Energy Systems

An effort to design and build a modeling and simulation framework to assess the economic viability of Nuclear Hybrid Energy Systems (NHES) was undertaken in fiscal year 2015 (FY15). The purpose of this report is to document the various tasks associated with the development of such a framework and to provide a status on its progress. Several tasks have been accomplished. First, starting from a simulation strategy, a rigorous mathematical formulation has been achieved in which the economic optimization of a Nuclear Hybrid Energy System is presented as a constrained robust (under uncertainty) optimization problem. Some possible algorithms for the solution of the optimization problem are presented. A variation of the Simultaneous Perturbation Stochastic Approximation algorithm has been implemented in RAVEN and preliminary tests have been performed. The development of the software infrastructure to support the simulation of the whole NHES has also moved forward. The coupling between RAVEN and an implementation of the Modelica language (OpenModelica) has been implemented, migrated under several operating systems and tested using an adapted model of a desalination plant. In particular, this exercise was focused on testing the coupling of the different code systems; testing parallel, computationally expensive simulations on the INL cluster; and providing a proof of concept for the possibility of using surrogate models to represent the different NHES subsystems. Another important step was the porting of the RAVEN code under the Windows™ operating system. This accomplishment makes RAVEN compatible with the development environment that is being used for dynamic simulation of NHES components. A very simplified model of a NHES on the electric market has been built in RAVEN to confirm expectations on the analysis capability of RAVEN to provide insight into system economics and to test the capability of RAVEN to identify limit surfaces even for stochastic constraints. This capability will be needed in the future to enforce the stochastic constraints on the electric demand coverage from the NHES. The development team gained experience with many of the tools that are currently envisioned for use in the economic analysis of NHES and completed several important steps. Given the complexity of the project, preference has been given to a structural approach in which several independent efforts have been used to build the cornerstone of the simulation framework. While this is good approach in establishing such a complex framework, it may delay reaching more complete results on the performance of analyzed system configurations. The integration of the previously reported exergy analysis approach was initially proposed as part of this milestone. However, in reality, the exergy-based apportioning of cost will take place only in a second stage of the implementation since it will be used to properly allocate cost among the different NHES subsystems. Therefore, exergy does not appear at the level of the main drivers in the analysis framework; the latter development of the base framework is the focus of this report.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2021

Performance Testing and Assessment of Protection Scheme Using Real-Time Hardware-in-the-Loop and IEC 61850 Standard

The main challenge of the microgrid is to design a suitable protection scheme due to the complexity of the architecture of the microgrid. The importance of the proposed protection technique is threefold. First, it presents a co-simulation platform to integrate between a simulated model on power system computer aided design (PSCAD)/real time digital simulator computer aided design (RSCAD) software’s and physical devices schweitzer engineering laboratories (SEL) 421-7 relays to protect the microgrid that includes different resources connected based on inverter interface. Second, it presents a comprehensive hardware/software setup to test the protective relays in a closed loop system and shows how to configure the protective relay’s International Electrotechnical Commission 61850 communications. Third, IEEE 1588 standard is used to provide sub nanoseconds latency between the simulated model that emulated on real time digital simulator (RTDS) and the external devices. Also, the measurement signals are synchronized between RTDS and the external devices using giga-transceiver synchronization card (GTSYNC) interface card and SEL-2488 satellite-synchronized network clock. The results showed that the co-simulation infrastructure introduces a highly dependable design, analysis, and testing environment for cyber and physical data flow in the system. Besides that, the voltages at ac/dc sides and frequency at fault condition were maintained due to the energy storage device contributions at different modes of operation.

42 ENGINEERING↗

DOE OSTI2020

Athena - Digital Twin and Infrastructure Model [SWR 20-106]

The software provides database access and analysis code for project ATHENA data. In particular, it provides (1) access to the AWS RDS database and (2) supporting code for analysis. Additionally, the software contains all the code related to modeling the Dallas-Fort Worth International Airport (DFW) curbside (CTA modeling) using SUMO simulator. It demonstrates how to install, run and derive useful data from SUMO simulations. We will describe the basic files needed to run a simulation and how those files are generated. The software also has code for generating simulations representing different traffic management policies for DFW and simulating those policies on personal computer or on NREL's Eagle supercomputer. The examples provided are a representation of the DFW airport for curbside dropoff and and pickup.

Severino, Joseph↗

DOE OSTI2017

Mongoose Methods and Theory

The Consortium for Advanced Simulation of Light Water Reactors (CASL) has developed a suite of high-fidelity software and methods that is capable of simulating the full operating history of a commercial pressurized water reactor (PWR), including the loading, depletion, shuffling, and discharge of all nuclear fuel assemblies. These tools, collectively known as the Virtual Environment for Reactor Applications, or VERA, include advanced solvers and multi-physics coupling algorithms that provide the most rigorous solutions available today for steady-state nuclear reactor analysis. To demonstrate this capability, VERA has recently been used to simulate over 18 years of operation of Watts Bar Nuclear Unit 1 (WBN1), and the results of these calculations are used to quantify its performance in an industry-grade benchmarking activity.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Carbon Dioxide Removal Measurement, Reporting, and Verification Simulation toolkit (CDR MRVSim) v0.1

CDR MRVSim is a statistical software toolkit for techno-economic analysis of measurement, reporting, and verification of multiple carbon dioxide removal technologies. The current version applies Monte Carlo simulation to existing datasets estimate the cost and uncertainty of measuring the soil organic carbon (SOC) content of agricultural land, accounting for multiple sources of uncertainty, using data from field measurements. We are planning to incorporate enhanced rock weathering and other technologies into the software. The current model leverages existing data to characterize underlying variability in soil organic carbon and related parameters, including bulk density, in an agricultural field attempting to increase its SOC. We then simulate baseline and post-intervention "measurement campaigns" in which some number of SOC and bulk density measurements are conducted using a selected technology. This enables estimates of the cost and accuracy of measuring changes in SOC in the simulated field. The primary advantages over similar software are: 1) ability to quantify tradeoffs between cost and uncertainty in MRV across a range of possible MRV approaches 2) focus on guiding development of novel sensors by determining desirable sets of characteristics

Sherwin, Evan [Lawrence Berkeley National Laborato↗

DOE OSTI2015

SIMULATED PERFORMANCE OF TIMESCALE METRICS FOR APERIODIC LIGHT CURVES

Aperiodic variability is a characteristic feature of young stars, massive stars, and active galactic nuclei. With the recent proliferation of time-domain surveys, it is increasingly essential to develop methods to quantify and analyze aperiodic variability. We develop three timescale metrics that have been little used in astronomy—Δm-Δt plots, peak-finding, and Gaussian process regression—and present simulations comparing their effectiveness across a range of aperiodic light curve shapes, characteristic timescales, observing cadences, and signal to noise ratios. We find that Gaussian process regression is easily confused by noise and by irregular sampling, even when the model being fit reflects the process underlying the light curve, but that Δm-Δt plots and peak-finding can coarsely characterize timescales across a broad region of parameter space. We make public the software we used for our simulations, both in the spirit of open research and to allow others to carry out analogous simulations for their own observing programs.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

Demonstration of Data Center Energy Use Prediction Software

This report documents a demonstration of a software modeling tool from Romonet that was used to predict energy use and forecast energy use improvements in an operating data center. The demonstration was conducted in a conventional data center with a 15,500 square foot raised floor and an IT equipment load of 332 kilowatts. It was cooled using traditional computer room air handlers and a compressor-based chilled water system. The data center also utilized an uninterruptible power supply system for power conditioning and backup. Electrical energy monitoring was available at a number of locations within the data center. The software modeling tool predicted the energy use of the data center's cooling and electrical power distribution systems, as well as electrical energy use and heat removal for the site. The actual energy used by the computer equipment was recorded from power distribution devices located at each computer equipment row. The model simulated the total energy use in the data center and supporting infrastructure and predicted energy use at energy-consuming points throughout the power distribution system. The initial predicted power levels were compared to actual meter readings and were found to be within approximately 10 percent at a particular measurement point, resulting in a site overall variance of 4.7 percent. Some variances were investigated, and more accurate information was entered into the model. In this case the overall variance was reduced to approximately 1.2 percent. The model was then used to predict energy use for various modification opportunities to the data center in successive iterations. These included increasing the IT equipment load, adding computer room air handler fan speed controls, and adding a water-side economizer. The demonstration showed that the software can be used to simulate data center energy use and create a model that is useful for investigating energy efficiency design changes.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2016

WavePropaGator : interactive framework for X-ray free-electron laser optics design and simulations

This article describes the WavePropaGator (WPG) package, a new interactive software framework for coherent and partially coherent X-ray wavefront propagation simulations. The package has been developed at European XFEL for users at the existing and emerging free-electron laser (FEL) facilities, as well as at the third-generation synchrotron sources and future diffraction-limited storage rings. The WPG addresses the needs of beamline scientists and user groups to facilitate the design, optimization and improvement of X-ray optics to meet their experimental requirements. The package uses the Synchrotron Radiation Workshop (SRW) C/C++ library and its Python binding for numerical wavefront propagation simulations. The framework runs reliably under Linux, Microsoft Windows 7 and Apple Mac OS X and is distributed under an open-source license. The available tools allow for varying source parameters and optics layouts and visualizing the results interactively. The wavefront history structure can be used for tracking changes in every particular wavefront during propagation. The batch propagation mode enables processing of multiple wavefronts in workflow mode. The paper presents a general description of the package and gives some recent application examples, including modeling of full X-ray FEL beamlines and start-to-end simulation of experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

A Grand Canonical Monte Carlo simulation program for computing ion distributions around biomolecules in hard sphere solvents

The GIBS software program is a Grand Canonical Monte Carlo (GCMC) simulation program (written in C++) that can be used for 1) computing the excess chemical potential of ions and the mean activity coefficients of salts in homogeneous electrolyte solutions; and, 2) for computing the distribution of ions around fixed macromolecules such as, nucleic acids and proteins. The solvent can be represented as neutral hard spheres or as a dielectric continuum. The ions are represented as charged hard spheres that can interact via Coulomb, hard-sphere, or Lennard-Jones potentials. In addition to hard-sphere repulsions, the ions can also be made to interact with the solvent hard spheres via short-ranged attractive square-well potentials.

Source record↗

DOE OSTI2017

A Grand Canonical Monte Carlo simulation program for computing ion distributions around biomolecules in hard sphere solvents

Source record↗

DOE OSTI2013

Fan-beam intensity modulated proton therapy

Purpose: This paper presents a concept for a proton therapy system capable of delivering intensity modulated proton therapy using a fan beam of protons. This system would allow present and future gantry-based facilities to deliver state-of-the-art proton therapy with the greater normal tissue sparing made possible by intensity modulation techniques.Methods: A method for producing a divergent fan beam of protons using a pair of electromagnetic quadrupoles is described and particle transport through the quadrupole doublet is simulated using a commercially available software package. To manipulate the fan beam of protons, a modulation device is developed. This modulator inserts or retracts acrylic leaves of varying thickness from subsections of the fan beam. Each subsection, or beam channel, creates what effectively becomes a beam spot within the fan area. Each channel is able to provide 0–255 mm of range shift for its associated beam spot, or stop the beam and act as an intensity modulator. Results of particle transport simulations through the quadrupole system are incorporated into the MCNPX Monte Carlo transport code along with a model of the range and intensity modulation device. Several design parameters were investigated and optimized, culminating in the ability to create topotherapy treatment plans using distal-edge tracking on both phantom and patient datasets.Results: Beam transport calculations show that a pair of electromagnetic quadrupoles can be used to create a divergent fan beam of 200 MeV protons over a distance of 2.1 m. The quadrupole lengths were 30 and 48 cm, respectively, with transverse field gradients less than 20 T/m, which is within the range of water-cooled magnets for the quadrupole radii used. MCNPX simulations of topotherapy treatment plans suggest that, when using the distal edge tracking delivery method, many delivery angles are more important than insisting on narrow beam channel widths in order to obtain conformal target coverage. Overall, the sharp distal falloff of a proton depth-dose distribution was found to provide sufficient control over the dose distribution to meet objectives, even with coarse lateral resolution and channel widths as large as 2 cm. Treatment plans on both phantom and patient data show that dose conformity suffers when treatments are delivered from less than approximately ten angles. Treatment time for a sample prostate delivery is estimated to be on the order of 10 min, and neutron production is estimated to be comparable to that found for existing collimated systems.Conclusions: Fan beam proton therapy is a method of delivering intensity modulated proton therapy which may be employed as an alternative to magnetic scanning systems. A fan beam of protons can be created by a set of quadrupole magnets and modified by a dual-purpose range and intensity modulator. This can be used to deliver inversely planned treatments, with spot intensities optimized to meet user defined dose objectives. Additionally, the ability of a fan beam delivery system to effectively treat multiple beam spots simultaneously may provide advantages as compared to spot scanning deliveries.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2014

WE-G-BRF-01: Adaptation to Intrafraction Tumor Deformation During Intensity-Modulated Radiotherapy: First Proof-Of-Principle Demonstration

Purpose: Intrafraction tumor deformation limits targeting accuracy in radiotherapy and cannot be adapted to by current motion management techniques. This study simulated intrafractional treatment adaptation to tumor deformations using a dynamic Multi-Leaf Collimator (DMLC) tracking system during Intensity-modulated radiation therapy (IMRT) treatment for the first time. Methods: The DMLC tracking system was developed to adapt to the intrafraction tumor deformation by warping the planned beam aperture guided by the calculated deformation vector field (DVF) obtained from deformable image registration (DIR) at the time of treatment delivery. Seven single phantom deformation images up to 10.4 mm deformation and eight tumor system phantom deformation images up to 21.5 mm deformation were acquired and used in tracking simulation. The intrafraction adaptation was simulated at the DMLC tracking software platform, which was able to communicate with the image registration software, reshape the instantaneous IMRT field aperture and log the delivered MLC fields.The deformation adaptation accuracy was evaluated by a geometric target coverage metric defined as the sum of the area incorrectly outside and inside the reference aperture. The incremental deformations were arbitrarily determined to take place equally over the delivery interval. The geometric target coverage of delivery with deformation adaptation was compared against the delivery without adaptation. Results: Intrafraction deformation adaptation during dynamic IMRT plan delivery was simulated for single and system deformable phantoms. For the two particular delivery situations, over the treatment course, deformation adaptation improved the target coverage by 89% for single target deformation and 79% for tumor system deformation compared with no-tracking delivery. Conclusion: This work demonstrated the principle of real-time tumor deformation tracking using a DMLC. This is the first step towards the development of an image-guided radiotherapy system to treat deforming tumors in real-time. The authors acknowledge funding support from the Australian NHMRC Australia Fellowship, Cure Cancer Australia Foundation, NHMRC Project Grant APP1042375 and US NIH/NCI R01CA93626.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

A Simulator for Neyer Tests of Explosives

Explosives and explosive devices such as detonators are typically tested by applying a range of stimuli such as voltage or mechanical shock, and recording binary “detonated/did not detonate” responses. These are analyzed using maximum likelihood or generalized linear models to provide estimates of quantities such as the all-fire and no-fire points. Given that the true threshold for detonation is unknown a priori , sequential design methods are typically used to optimize the set of test points. One popular method, implemented in commercial software, is Neyer’s algorithm. To support simulation and experimental design, we have developed code in the R programming language to duplicate the functions of the Neyer software. We provide code for the simulator along with a description and examples of usage.

42 ENGINEERING↗

DOE OSTI2019

Kinetic Monte Carlo Simulations of Chemical Reactions on Surfaces

Lattice based kinetic Monte Carlo (kMC) simulations are a powerful tool for micro-kinetic modeling. The kinetic Monte Carlo technique stochastically simulates chemical reaction processes (e.g. adsorption, desorption, diffusion), where the probability of a given reaction process being selected is weighted by its rate constant. The open source software package, KMOS1, allows fast construction of kMC simulations by automatically implementing a computationally efficient kMC framework, thus allowing the researcher to focus on accurate parameterization and formulation of the kinetic model. From this, the spatiotemporal evolution (e.g. concentration, surface configuration, turnover frequencies) of crystal surfaces or bulk crystalline structures is obtained. KMOS uses the variable step-size method implementation of kMC. At each step, the VSSM updates available events, calculates the corresponding transition rates and simulation time, and selects one of the available events. The lattice based kMC technique has many potential applications within SRNL where chemical kinetics are of interest. By transitioning through time along a trajectory of configuration space, fundamental insights to a system's dominant reactions and parameters can be gained, leading to improved materials and process design. In this work, we have established capabilities for fast implementation of kMC simulations through the installation and testing of the KMOS software on SRNL high performance computing resources. The parameterization of kMC simulations is often performed from first-principles energetic calculations. For the purposes of this work, the test cases use arbitrary species and thus, have arbitrary parameterization. In order to demonstrate the use of KMOS, two primary test cases are shown. Case 1 involves simple adsorption and desorption. Case 2 involves a slightly more complex mechanism. The evolution of the surface concentration and the final surface configuration for simulation Case 2 is shown. Rate-limiting processes and rate-limiting configurations are not always known or understood, but kMC provides information pertaining to both. The capability to implement efficient micro-kinetic models using the kinetic Monte Carlo technique has been established through the testing and installation of KMOS on SRNL HPC resources.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

TU-H-BRA-05: A System Design for Integration of An Interior MRI and a Linear Accelerator

Purpose: MRI is a highly desirable modality to guide radiation therapy but it is difficult to combine a conventional MRI scanner directly with a linear accelerator (linac). An interior MRI (iMRI) concept has been proposed to acquire MRI images within a small field of view only covering targets and immediate surrounding tissues. The objective of this project is to design an interior MRI system to work with a linac using a magnet to provide a field around 0.2T in a cube of 20cm per side, and perform image reconstruction with a slightly inhomogeneous static magnetic fields. Methods: All the results are simulated using a commercially available software package, FARADY. In our design, a ring structure holds the iMRI system and also imbeds a linac treatment head. The ring is synchronized to the linac gantry rotation. Half of the ring is made of steel and becomes a magnetic flux return path (yoke) so that a strong magnetic field will be limited inside the iron circuit and fringe fields will be very weak. In order to increase the static magnetic field homogeneity, special steel magnet boots or tips were simulated. Three curved boots were designed based on two-dimensional curves: arc, parabola and hyperbola. Results: Different boot surfaces modify magnetic field distributions differently. With the same pair of neodymium-iron-boron (NdFeB) magnets, the magnetic induction at the centers are 0.217T, 0.201T, 0.204T, and 0.212T for flat, arc, parabola and hyperbola boots, respectively. The hyperbola boots lead to the most homogeneous results, the static magnetic field deviations are within 0.5% in a cube of 20cm, and can be further improved using shimming techniques. Conclusion: This study supports the concept of an iMRI design. Successful development of iMRI will provide crucial information for tumor delineation in radiation therapy.

43 PARTICLE ACCELERATORS↗

DOE OSTI2026

Computational capacity in hydrodynamic real-time hybrid simulation applied to simulate the dynamic response of floating offshore wind turbines

Real-time hybrid simulation (RTHS) mitigates similitude distortions in model-scale tests of floating offshore wind turbines (FOWTs) by coupling physical experiments with numerical models in real time. The coupling requires faster-than-real-time numerical computations to satisfy temporal similitude with the physical experiment, presenting a bottleneck for using more complex numerical models in RTHS. This paper presents a hydrodynamic-RTHS (hydro-RTHS) framework for FOWTs that simulates the hydrodynamics physically and the aerodynamics numerically with sensor feedback from the physical testing. The framework adapts the three-loop hardware architecture to leverage greater computational resources and mitigate strict temporal requirements, enabling more computationally demanding numerical analyses in hydro-RTHS. The three-loop hardware architecture integrates multiple machines, each dedicated to either numerical analysis or RTHS controls, with a rate-transition algorithm to synchronize the tasks executed across the different machine processors. Virtual and physical tests verified and validated the hydro-RTHS framework, respectively. The ”virtual” tests, which approximates the physical domain numerically, verified the RTHS framework with respect to a numerical full-scale complete FOWT model simulated in the open-source software, OpenFAST. The virtual tests were able to maintain comparable control signals while enabling greater computational resources for the numerical calculations. Real-world physical tests demonstrated that the hydro-RTHS framework computes aerodynamic forces similar to the complete OpenFAST model, validating the hydro-RTHS framework using the three-loop hardware architecture. Findings show that the hydro-RTHS framework with the three-loop hardware architecture is computationally efficient, with reserve capacity to simulate more complex problems due to the customized software, hardware, and rate-transition algorithm.

17 WIND ENERGY↗